3-Amino-6-Hydroxy-Tyrosine
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Identification
- Generic Name
- 3-Amino-6-Hydroxy-Tyrosine
- DrugBank Accession Number
- DB02928
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 212.2026
Monoisotopic: 212.079706882 - Chemical Formula
- C9H12N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPrimary amine oxidase Not Available Escherichia coli (strain K12) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Tyrosine and derivatives
- Alternative Parents
- Phenylalanine and derivatives / Phenylpropanoic acids / Amphetamines and derivatives / L-alpha-amino acids / p-Aminophenols / o-Aminophenols / Resorcinols / Aniline and substituted anilines / 1-hydroxy-2-unsubstituted benzenoids / Aralkylamines show 8 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Aminophenol / Amphetamine or derivatives / Aniline or substituted anilines / Aralkylamine / Aromatic homomonocyclic compound show 21 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OIXIYIGKZVEKPI-LURJTMIESA-N
- InChI
- InChI=1S/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(5-amino-2,4-dihydroxyphenyl)propanoic acid
- SMILES
- N[C@@H](CC1=CC(N)=C(O)C=C1O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1d6u / 1d6y / 3x3x / 3x3y / 3x3z / 4ev2 / 4ev5 / 5zou / 5zow / 5zox … show 31 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.21 mg/mL ALOGPS logP -2.6 ALOGPS logP -2.7 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 0.99 Chemaxon pKa (Strongest Basic) 9.05 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 129.8 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 53.78 m3·mol-1 Chemaxon Polarizability 20.41 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5186 Blood Brain Barrier - 0.8695 Caco-2 permeable - 0.8658 P-glycoprotein substrate Non-substrate 0.5717 P-glycoprotein inhibitor I Non-inhibitor 0.9899 P-glycoprotein inhibitor II Non-inhibitor 0.988 Renal organic cation transporter Non-inhibitor 0.9408 CYP450 2C9 substrate Non-substrate 0.7978 CYP450 2D6 substrate Non-substrate 0.8702 CYP450 3A4 substrate Non-substrate 0.7424 CYP450 1A2 substrate Non-inhibitor 0.8595 CYP450 2C9 inhibitor Non-inhibitor 0.921 CYP450 2D6 inhibitor Non-inhibitor 0.9196 CYP450 2C19 inhibitor Non-inhibitor 0.8218 CYP450 3A4 inhibitor Non-inhibitor 0.8337 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9426 Ames test Non AMES toxic 0.7522 Carcinogenicity Non-carcinogens 0.8989 Biodegradation Ready biodegradable 0.5689 Rat acute toxicity 1.8548 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9751 hERG inhibition (predictor II) Non-inhibitor 0.9753
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014r-3900000000-8341c2f51a2160d7ef43 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0jbi-3930000000-339770030c41cf30db37 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03xr-0950000000-45586cf5e505f022da6a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-b1b1eacc786cfd2f15b9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0079-2900000000-0df88991fe9eb080ed01 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01bm-9600000000-89c849028ad7722753f8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00xu-9500000000-a336dfbacd36b8531c2a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.4810065 predictedDarkChem Lite v0.1.0 [M-H]- 145.25627 predictedDeepCCS 1.0 (2019) [M+H]+ 151.5871065 predictedDarkChem Lite v0.1.0 [M+H]+ 147.65184 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.9368065 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.6542 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPrimary amine oxidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Tryptamine:oxygen oxidoreductase (deaminating) activity
- Specific Function
- The enzyme prefers aromatic over aliphatic amines.
- Gene Name
- tynA
- Uniprot ID
- P46883
- Uniprot Name
- Primary amine oxidase
- Molecular Weight
- 84378.17 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52